1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

C16H28FIN4O2S2 — CID 111311045

IUPAC1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C16H27FN4O2S2.HI/c1-3-18-16(19-10-4-12-21-25(2,22)23)20-11-5-13-24-15-8-6-14(17)7-9-15;/h6-9,21H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyQSWSFMQAPAGKGW-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.42
Rot. Bonds11

About 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (PubChem CID 111311045) has the molecular formula C16H28FIN4O2S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
PubChem CID111311045
Molecular FormulaC16H28FIN4O2S2
Molecular Weight518.46 g/mol
Exact Mass518.07
IUPAC Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C16H27FN4O2S2.HI/c1-3-18-16(19-10-4-12-21-25(2,22)23)20-11-5-13-24-15-8-6-14(17)7-9-15;/h6-9,21H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyQSWSFMQAPAGKGW-UHFFFAOYSA-N
XLogP2.42
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111371766
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111310826
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111784140
N-[3-(4-fluorophenyl)sulfanylpropyl]methanesulfonamide
CID 47013157
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
N-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 111774744
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311369
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974594
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 110988509
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111311567

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (CID 111311045) is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is CCN/C(=N\CCCSc1ccc(F)cc1)NCCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The InChIKey is QSWSFMQAPAGKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O2S2.HI/c1-3-18-16(19-10-4-12-21-25(2,22)23)20-11-5-13-24-15-8-6-14(17)7-9-15;/h6-9,21H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide has a molecular weight of 518.46 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111311045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).